(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate

C21H22O6 — CID 21302098

IUPAC(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
SMILESCC(=O)OC(C)(C)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H22O6/c1-15(22)27-21(2,3)18(26-20(24)17-12-8-5-9-13-17)14-25-19(23)16-10-6-4-7-11-16/h4-13,18H,14H2,1-3H3
InChIKeyZKSPTGGASJJUEU-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.41
Rot. Bonds7

About (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate

(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate (PubChem CID 21302098) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate.

Molecular Properties

Compound Name(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
PubChem CID21302098
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
SMILESCC(=O)OC(C)(C)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H22O6/c1-15(22)27-21(2,3)18(26-20(24)17-12-8-5-9-13-17)14-25-19(23)16-10-6-4-7-11-16/h4-13,18H,14H2,1-3H3
InChIKeyZKSPTGGASJJUEU-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
[(2S)-3-acetyloxy-2-[(3S,4R)-4-benzoyloxy-2,2-dimethylpentan-3-yl]oxypropyl] benzoate
CID 70990863
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
2-(methylideneamino)propyl benzoate
CID 175865411

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate?
The IUPAC name of (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate (CID 21302098) is (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate.
What is the SMILES notation for (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate?
The canonical SMILES for (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate is CC(=O)OC(C)(C)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate?
The InChIKey is ZKSPTGGASJJUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-15(22)27-21(2,3)18(26-20(24)17-12-8-5-9-13-17)14-25-19(23)16-10-6-4-7-11-16/h4-13,18H,14H2,1-3H3.
What are the key properties of (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate?
(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate has a molecular weight of 370.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate is sourced from PubChem (CID 21302098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).